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Pm3Sb4Rh7

Alexandria ALEX

Alex-ID: agm005704936 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sb4Rh7
Alex-ID
agm005704936
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.49
ų
Cell a
4.2656
Å
Cell b
8.3324
Å
Cell c
8.6874
Å
α angle
71.50
°
β angle
75.79
°
γ angle
75.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sb4Rh7
Pm
3.00 · 21.4%
Sb
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-93.0029
eV
Raw total energy
-93.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
9.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pm3Sb4Rh7

Computed at

2023-06-29 17:50:42.343217

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704936).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005704936
data_agm005704936
_cell_length_a     4.26564
_cell_length_b     8.33243
_cell_length_c     8.68740
_cell_angle_alpha  71.50329
_cell_angle_beta   75.78816
_cell_angle_gamma  75.16914
_cell_volume       278.48803
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.33599 0.17487 0.15314 1.00000
  Pm2 Pm 0.66401 0.82513 0.84686 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66390 0.44364 0.22856 1.00000
  Sb2 Sb 0.33610 0.55636 0.77144 1.00000
  Sb3 Sb 0.88929 0.88746 0.33397 1.00000
  Sb4 Sb 0.11071 0.11254 0.66603 1.00000
  Rh1 Rh 0.30600 0.85067 0.53733 1.00000
  Rh2 Rh 0.49076 0.22371 0.79477 1.00000
  Rh3 Rh 0.83838 0.39497 0.92827 1.00000
  Rh4 Rh 0.69400 0.14933 0.46267 1.00000
  Rh5 Rh 0.16162 0.60503 0.07173 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50924 0.77629 0.20523 1.00000
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